Ab initio calculations
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Recent papers in Ab initio calculations
High-level composite, ab initio and density functional theory (DFT) procedures have been employed to study O–H bond dissociation energies (BDEs), as well as radical stabilization energies (RSEs) in the oxygen-centred radicals that are... more
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The advances in studies of trace metal speciation and bioavailability since Mark Florence’s 1982 review of the topic, published in Talanta, have been comprehensively reviewed. While the relative merits of kinetic and equilibrium... more
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic... more
We present a combined experimental and theoretical quantification of the adsorption enthalpies of seven organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate, hexane, and toluene) on graphene. Adsorption... more
We present ab initio pseudo-potential plane-wave total-energy calculations for the geometric and electronic structure of the CO-covered Pd(110) surface. Our calculations were performed within the local-density approximation (LDA) of... more
The author discusses the benefits for forensic science from greater engagement with basic and other applied areas of chemistry and gives examples of how his organization, the Australian Federal Police, have partnered with academia and... more
The generalized Heusler compounds Mn2CoZ (Z = Al, Ga, In, Si, Ge, Sn, Sb) with the Hg2CuTi structure are of large interest due to their half-metallic ferrimagnetism. The complex magnetic interactions between the constituents are studied... more
We introduce a new class of high-entropy alloys (HEAs), i.e., quinary (five-component) dual-phase (DP) HEAs revealing transformation-induced plasticity (TRIP), designed by using a quantum mechanically based and experimentally validated... more
The band structures of three graphene derivatives (chlorographene, fluorographene, and graphane) were analyzed at three levels of many-body GW theory (G0W0, GW0, and GW) constructed over GGA (PBE) and screened hybrid HSE06 orbitals. DFT... more
Carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) represent a novel class of low-dimensional materials. All these graphene-based nanostructures are expected to display the extraordinary electronic, thermal and mechanical properties... more
In this study we present a new strategy for the theory-guided bottom up design of b-Ti alloys for biomedical applications using a quantum mechanical approach in conjunction with experiments. Parameter-free density functional theory... more
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and... more